GdB12

传统材料 TRA

MP-ID: mp-1006223 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

GdB12

MP-ID

mp-1006223

Elements

Sites

Density

4.4987

g/cm³

Volume

105.93

Å³

Cell a

5.3111

Cell b

5.3109

Cell c

5.3111

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
20.48	4.3364	100.0	(1,1,1)
20.48	4.3364	33.3	(0,0,1)
23.69	3.7557	34.7	(1,0,1)
23.69	3.7554	69.4	(1,1,0)
33.75	2.6556	40.2	(1,-1,0)
33.75	2.6554	20.1	(1,2,1)
39.80	2.2647	48.0	(2,1,2)
39.81	2.2646	72.0	(2,2,1)
39.81	2.2646	24.0	(1,2,0)
41.65	2.1682	32.4	(2,2,2)
41.65	2.1682	10.8	(0,0,2)
48.48	1.8778	5.4	(2,0,2)
48.48	1.8777	5.4	(0,2,2)
48.48	1.8777	5.4	(2,2,0)
53.15	1.7232	23.7	(3,2,2)
53.15	1.7231	7.9	(0,2,-1)
53.15	1.7231	11.8	(2,3,2)
53.15	1.7231	3.9	(1,0,-2)
54.65	1.6796	8.4	(3,1,2)
54.65	1.6796	2.8	(1,-1,2)
54.65	1.6795	5.6	(1,-2,-1)
54.65	1.6795	5.6	(3,2,1)
54.65	1.6795	8.4	(2,3,1)
54.65	1.6795	2.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.24622

eV/atom

Energy/atom

-10.36570

eV/atom

Energy above Hull

0.0176

eV/atom

Uncorrected Energy

-10.3657

eV/atom

Volume/atom

8.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.8852

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.065000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.923

Element Family

N/A

Solute Fraction

0.077

Interstitial Fraction

0.923

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Binary Alloy

Matrix Element

B · 0.923

Related Tasks

Related computation task IDs (5)

aaadnekw aaadstrn aaaemoco aaaetynp aaafiwht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006223

Reference Citation

The crystal structure and related material properties of GdB12 were obtained from the Materials Project database (MP-ID: mp-1006223, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_GdB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31110176
_cell_length_b   5.31088044
_cell_length_c   5.31110169
_cell_angle_alpha   60.00136896
_cell_angle_beta   59.99723794
_cell_angle_gamma   60.00137896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdB12
_chemical_formula_sum   'Gd1 B12'
_cell_volume   105.93042596
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Gd  Gd0  1  -0.00000000  -0.00000000  0.00000000  1.0
  B  B1  1  0.16243331  0.50001796  0.49998204  1.0
  B  B2  1  0.83756669  0.49998204  0.50001796  1.0
  B  B3  1  0.50001796  0.49998204  0.83756669  1.0
  B  B4  1  0.83756669  0.16243331  0.50001796  1.0
  B  B5  1  0.49998204  0.83756669  0.16243331  1.0
  B  B6  1  0.50001796  0.16243331  0.83756669  1.0
  B  B7  1  0.50000000  0.83753510  0.50000000  1.0
  B  B8  1  0.83753510  0.50000000  0.16246490  1.0
  B  B9  1  0.16243331  0.83756669  0.49998204  1.0
  B  B10  1  0.50000000  0.16246490  0.50000000  1.0
  B  B11  1  0.16246490  0.50000000  0.83753510  1.0
  B  B12  1  0.49998204  0.50001796  0.16243331  1.0

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